Structural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene

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dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorCakmak, Osman
dc.contributor.authorErsanli, C. Cuneyt
dc.contributor.authorAkar, Kiymet Berkil
dc.contributor.authorKaraoglan, Nursel
dc.date.accessioned2025-03-23T19:26:59Z
dc.date.available2025-03-23T19:26:59Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractBromination of 9-bromophenanthrene with one equivalent of bromine resulted in formation of dibromophenantrene isomers. Only 3,9-dibromophenanthrene (2) has been isolated from the mixture and characterized by NMR and X-ray diffraction techniques. Solid state crystal structure of dibromide 2 have been established by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT-B3LYP) methods with the 6-311G (d,p) basis set and geometric parameters have been compared with the experimental data. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated.
dc.identifier.doi10.25135/acg.oc.119.2109.2213
dc.identifier.endpage70
dc.identifier.issn1307-6175
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85129305058
dc.identifier.scopusqualityQ3
dc.identifier.startpage59
dc.identifier.trdizinid522508
dc.identifier.urihttps://doi.org/10.25135/acg.oc.119.2109.2213
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/522508
dc.identifier.urihttps://hdl.handle.net/11486/4803
dc.identifier.volume15
dc.identifier.wosWOS:000772612100001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.publisherAcg Publications
dc.relation.ispartofOrganic Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectBromophenanthrene
dc.subjectDFT
dc.subjectchemical activity
dc.subjectHirshfeld surface
dc.titleStructural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene
dc.typeArticle

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